Crystal‐Packing Trends for a Series of 6,9,12,15,18‐Pentaaryl‐1‐hydro[60]fullerenes |
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Authors: | Dr Robert D Kennedy Merissa Halim Dr Saeed I Khan Prof Benjamin J Schwartz Prof Sarah H Tolbert Prof Yves Rubin |
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Institution: | Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive East, Los Angeles, CA 90095 (USA) |
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Abstract: | The relationship between the size of the substituents of aryl groups in a series of fifteen 6,9,12,15,18‐pentaaryl‐1‐hydro60]fullerenes and the solid‐state structures and packing motifs of these compounds has been analyzed. Pentaarylfullerenes have a characteristic “badminton shuttlecock” shape that causes several derivatives to crystallize into columnar stacks. However, many pentaarylfullerenes form non‐stacked structures with, for example, dimeric, layered, diamondoid, or feather‐in‐cavity relationships between molecules. Computational modeling gave a qualitative estimate of the best shape match between the ball and socket surfaces of each pentaarylfullerene. The best match was for pentaarylfullerenes with large, spherically shaped para‐substituents on the aryl groups. The series of pentaarylfullerenes was characterized by single‐crystal X‐ray diffraction. A total of 34 crystal structures were obtained as various solvates and were categorized by their packing motifs. |
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Keywords: | fullerenes host– guest interactions self‐assembly solid‐state structures stacking interactions |
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